20-chloro-36-fluoro-5,15,15,25-tetramethyl-31-oxa-2,9-dithia-5,6,12,13,27-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(40),4(41),6,11,17,19,21,23,25,32,34,36,38-tridecaene-26-carboxylic acid

C38H37ClFN5O3S2 — CID 166008325

About 20-chloro-36-fluoro-5,15,15,25-tetramethyl-31-oxa-2,9-dithia-5,6,12,13,27-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(40),4(41),6,11,17,19,21,23,25,32,34,36,38-tridecaene-26-carboxylic acid

20-chloro-36-fluoro-5,15,15,25-tetramethyl-31-oxa-2,9-dithia-5,6,12,13,27-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(40),4(41),6,11,17,19,21,23,25,32,34,36,38-tridecaene-26-carboxylic acid (PubChem CID 166008325) has the molecular formula C38H37ClFN5O3S2 and a molecular weight of 730.33 g/mol. Its IUPAC name is 20-chloro-36-fluoro-5,15,15,25-tetramethyl-31-oxa-2,9-dithia-5,6,12,13,27-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(40),4(41),6,11,17,19,21,23,25,32,34,36,38-tridecaene-26-carboxylic acid.

Molecular Properties

• Compound Name: 20-chloro-36-fluoro-5,15,15,25-tetramethyl-31-oxa-2,9-dithia-5,6,12,13,27-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(40),4(41),6,11,17,19,21,23,25,32,34,36,38-tridecaene-26-carboxylic acid
• PubChem CID: 166008325
• Molecular Formula: C38H37ClFN5O3S2
• Molecular Weight: 730.33 g/mol
• Exact Mass: 729.20
• IUPAC Name: 20-chloro-36-fluoro-5,15,15,25-tetramethyl-31-oxa-2,9-dithia-5,6,12,13,27-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(40),4(41),6,11,17,19,21,23,25,32,34,36,38-tridecaene-26-carboxylic acid
• SMILES: Cc1c(C(=O)O)n2c3ccc(Cl)c(c13)-c1c(nn3c1CC(C)(C)C3)CSCc1cc(n(C)n1)CSc1cc(c3ccc(F)cc3c1)OCCC2
• InChI: InChI=1S/C38H37ClFN5O3S2/c1-21-33-30-9-8-28(39)34(33)35-29(42-45-20-38(2,3)16-31(35)45)19-49-17-24-14-25(43(4)41-24)18-50-26-13-22-12-23(40)6-7-27(22)32(15-26)48-11-5-10-44(30)36(21)37(46)47/h6-9,12-15H,5,10-11,16-20H2,1-4H3,(H,46,47)
• InChIKey: ALAUWSGVPKNNSL-UHFFFAOYSA-N
• XLogP: 9.28
• TPSA: 87.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 1
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.33
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 20-chloro-36-fluoro-5,15,15,25-tetramethyl-31-oxa-2,9-dithia-5,6,12,13,27-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(40),4(41),6,11,17,19,21,23,25,32,34,36,38-tridecaene-26-carboxylic acid?

The IUPAC name of 20-chloro-36-fluoro-5,15,15,25-tetramethyl-31-oxa-2,9-dithia-5,6,12,13,27-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(40),4(41),6,11,17,19,21,23,25,32,34,36,38-tridecaene-26-carboxylic acid (CID 166008325) is 20-chloro-36-fluoro-5,15,15,25-tetramethyl-31-oxa-2,9-dithia-5,6,12,13,27-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(40),4(41),6,11,17,19,21,23,25,32,34,36,38-tridecaene-26-carboxylic acid.

What is the SMILES notation for 20-chloro-36-fluoro-5,15,15,25-tetramethyl-31-oxa-2,9-dithia-5,6,12,13,27-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(40),4(41),6,11,17,19,21,23,25,32,34,36,38-tridecaene-26-carboxylic acid?

The canonical SMILES for 20-chloro-36-fluoro-5,15,15,25-tetramethyl-31-oxa-2,9-dithia-5,6,12,13,27-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(40),4(41),6,11,17,19,21,23,25,32,34,36,38-tridecaene-26-carboxylic acid is Cc1c(C(=O)O)n2c3ccc(Cl)c(c13)-c1c(nn3c1CC(C)(C)C3)CSCc1cc(n(C)n1)CSc1cc(c3ccc(F)cc3c1)OCCC2.

What is the InChIKey of 20-chloro-36-fluoro-5,15,15,25-tetramethyl-31-oxa-2,9-dithia-5,6,12,13,27-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(40),4(41),6,11,17,19,21,23,25,32,34,36,38-tridecaene-26-carboxylic acid?

The InChIKey is ALAUWSGVPKNNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37ClFN5O3S2/c1-21-33-30-9-8-28(39)34(33)35-29(42-45-20-38(2,3)16-31(35)45)19-49-17-24-14-25(43(4)41-24)18-50-26-13-22-12-23(40)6-7-27(22)32(15-26)48-11-5-10-44(30)36(21)37(46)47/h6-9,12-15H,5,10-11,16-20H2,1-4H3,(H,46,47).

What are the key properties of 20-chloro-36-fluoro-5,15,15,25-tetramethyl-31-oxa-2,9-dithia-5,6,12,13,27-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(40),4(41),6,11,17,19,21,23,25,32,34,36,38-tridecaene-26-carboxylic acid?

20-chloro-36-fluoro-5,15,15,25-tetramethyl-31-oxa-2,9-dithia-5,6,12,13,27-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(40),4(41),6,11,17,19,21,23,25,32,34,36,38-tridecaene-26-carboxylic acid has a molecular weight of 730.33 g/mol, XLogP of 9.28, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 20-chloro-36-fluoro-5,15,15,25-tetramethyl-31-oxa-2,9-dithia-5,6,12,13,27-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(40),4(41),6,11,17,19,21,23,25,32,34,36,38-tridecaene-26-carboxylic acid is sourced from PubChem (CID 166008325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).